(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid

C8H11NO3 — CID 70124852

IUPAC(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid
SMILESNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C8H11NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H2,9,10)(H,11,12)/t5-,6+/m1/s1
InChIKeyAZDKWAUSBOZMHG-RITPCOANSA-N
MW169.18 g/mol
LogP0.14
Rot. Bonds2

About (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid (PubChem CID 70124852) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid
PubChem CID70124852
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid
SMILESNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C8H11NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H2,9,10)(H,11,12)/t5-,6+/m1/s1
InChIKeyAZDKWAUSBOZMHG-RITPCOANSA-N
XLogP0.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid (CID 70124852) is (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid is NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is AZDKWAUSBOZMHG-RITPCOANSA-N. The full InChI is InChI=1S/C8H11NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H2,9,10)(H,11,12)/t5-,6+/m1/s1.
What are the key properties of (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 169.18 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-carbamoylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 70124852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).